8-[(5-acetylthiophen-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 782549
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H28N2O3S/c1-17(20-6-4-3-5-7-20)13-25-16-23(28-22(25)27)8-10-24(11-9-23)14-19-12-21(18(2)26)29-15-19/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3
• InChIKey: GBGZJXCARCEGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-acetylthiophen-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-acetylthiophen-3-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-acetyl-3-thienyl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8492808
• LogD (pH = 7.4): 3.233898
• Log P: 3.388514
• 摩尔折射率: 114.9991 cm^3
• 极化性: 44.55122 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6